data_25308 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of human obscurin Ig58 ; _BMRB_accession_number 25308 _BMRB_flat_file_name bmr25308.str _Entry_type original _Submission_date 2014-11-03 _Accession_date 2014-11-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shift assignments of human obscurin Ig58' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wright Nathan T. . 2 Meyer Logan C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 493 "13C chemical shifts" 376 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-07 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25301 OBSC-Ig1 25303 'titin M10-obscurin-Ig1' 25304 'obscurin Ig1 bound to titin M10' 25305 'titin M10' stop_ _Original_release_date 2015-12-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Obscurin Ig58 disrupts myocyte development ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wright Nathan T. . 2 Meyer Logan C. . 3 Kontrogianni-Konstantopoulos Katia A. . 4 Ackermann Maegen A. . 5 Hu Rebecca Y. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'obscurin Ig58' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ig58 $Ig58 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'human obscurin Ig58' save_ ######################## # Monomeric polymers # ######################## save_Ig58 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ig58 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; TAKNTVVRGLENVEALEGGE ALFECQLSQPEVAAHTWLLD DEPVRTSENAEVVFFENGLR HLLLLKNLRPQDSCRVTFLA GDMVTSAFLTVRGGLEHHHH HH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 THR 2 2 ALA 3 3 LYS 4 4 ASN 5 5 THR 6 6 VAL 7 7 VAL 8 8 ARG 9 9 GLY 10 10 LEU 11 11 GLU 12 12 ASN 13 13 VAL 14 14 GLU 15 15 ALA 16 16 LEU 17 17 GLU 18 18 GLY 19 19 GLY 20 20 GLU 21 21 ALA 22 22 LEU 23 23 PHE 24 24 GLU 25 25 CYS 26 26 GLN 27 27 LEU 28 28 SER 29 29 GLN 30 30 PRO 31 31 GLU 32 32 VAL 33 33 ALA 34 34 ALA 35 35 HIS 36 36 THR 37 37 TRP 38 38 LEU 39 39 LEU 40 40 ASP 41 41 ASP 42 42 GLU 43 43 PRO 44 44 VAL 45 45 ARG 46 46 THR 47 47 SER 48 48 GLU 49 49 ASN 50 50 ALA 51 51 GLU 52 52 VAL 53 53 VAL 54 54 PHE 55 55 PHE 56 56 GLU 57 57 ASN 58 58 GLY 59 59 LEU 60 60 ARG 61 61 HIS 62 62 LEU 63 63 LEU 64 64 LEU 65 65 LEU 66 66 LYS 67 67 ASN 68 68 LEU 69 69 ARG 70 70 PRO 71 71 GLN 72 72 ASP 73 73 SER 74 74 CYS 75 75 ARG 76 76 VAL 77 77 THR 78 78 PHE 79 79 LEU 80 80 ALA 81 81 GLY 82 82 ASP 83 83 MET 84 84 VAL 85 85 THR 86 86 SER 87 87 ALA 88 88 PHE 89 89 LEU 90 90 THR 91 91 VAL 92 92 ARG 93 93 GLY 94 94 GLY 95 95 LEU 96 96 GLU 97 97 HIS 98 98 HIS 99 99 HIS 100 100 HIS 101 101 HIS 102 102 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Ig58 human 9606 Eukaryota Metazoa Homo sapiens '58th domain of human obscurin A' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Ig58 'recombinant technology' . Escherichia coli . pET24a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM Tris, pH 7.5, 50 mM NaCl, 0.3 mM NaN3, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Ig58 . mM 0.5 1.5 '[U-99% 13C; U-99% 15N]' Tris 20 mM . . 'natural abundance' NaCl 50 mM . . 'natural abundance' NaN3 0.3 mM . . 'natural abundance' H20 90 % . . 'natural abundance' D20 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 7.5 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCACO' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Ig58 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 THR HA H 4.518 0.005 1 2 1 1 THR HB H 4.972 0.005 1 3 1 1 THR HG2 H 1.200 0.005 1 4 1 1 THR H H 7.985 0.005 1 5 1 1 THR C C 177.0 0.1 1 6 1 1 THR CA C 63.7 0.1 1 7 1 1 THR CB C 70.2 0.1 1 8 1 1 THR CG2 C 20.6 0.1 1 9 2 2 ALA H H 8.204 0.005 1 10 2 2 ALA HA H 4.374 0.005 1 11 2 2 ALA HB H 1.352 0.005 1 12 2 2 ALA C C 177.5 0.1 1 13 2 2 ALA CA C 52.4 0.1 1 14 2 2 ALA CB C 19.2 0.1 1 15 2 2 ALA N N 126.1 0.01 1 16 3 3 LYS H H 8.364 0.005 1 17 3 3 LYS HA H 4.250 0.005 1 18 3 3 LYS HB2 H 2.146 0.005 2 19 3 3 LYS HB3 H 2.146 0.005 2 20 3 3 LYS HG2 H 1.796 0.005 2 21 3 3 LYS HG3 H 1.796 0.005 2 22 3 3 LYS HD2 H 1.992 0.005 2 23 3 3 LYS HD3 H 1.992 0.005 2 24 3 3 LYS HE2 H 3.000 0.005 2 25 3 3 LYS HE3 H 3.000 0.005 2 26 3 3 LYS C C 176.1 0.1 1 27 3 3 LYS CA C 56.2 0.1 1 28 3 3 LYS CB C 32.8 0.1 1 29 3 3 LYS CG C 24.0 0.1 1 30 3 3 LYS CD C 28.3 0.1 1 31 3 3 LYS CE C 41.5 0.1 1 32 3 3 LYS N N 121.5 0.01 1 33 4 4 ASN H H 8.534 0.005 1 34 4 4 ASN HA H 4.554 0.005 1 35 4 4 ASN HB2 H 2.680 0.005 2 36 4 4 ASN HB3 H 3.070 0.005 2 37 4 4 ASN C C 174.6 0.1 1 38 4 4 ASN CA C 51.9 0.1 1 39 4 4 ASN CB C 38.3 0.1 1 40 4 4 ASN N N 122.7 0.01 1 41 5 5 THR H H 8.886 0.005 1 42 5 5 THR HA H 4.463 0.005 1 43 5 5 THR HB H 4.004 0.005 1 44 5 5 THR HG2 H 1.083 0.005 1 45 5 5 THR C C 172.2 0.1 1 46 5 5 THR CA C 60.4 0.1 1 47 5 5 THR CB C 72.7 0.1 1 48 5 5 THR CG2 C 21.1 0.1 1 49 5 5 THR N N 113.9 0.01 1 50 6 6 VAL H H 8.428 0.005 1 51 6 6 VAL HA H 3.980 0.005 1 52 6 6 VAL HB H 1.989 0.005 1 53 6 6 VAL HG1 H 0.770 0.005 2 54 6 6 VAL HG2 H 0.770 0.005 2 55 6 6 VAL C C 172.2 0.1 1 56 6 6 VAL CA C 62.5 0.1 1 57 6 6 VAL CB C 31.4 0.1 1 58 6 6 VAL CG1 C 20.1 0.1 2 59 6 6 VAL CG2 C 20.7 0.1 2 60 6 6 VAL N N 121.1 0.01 1 61 7 7 VAL H H 8.860 0.005 1 62 7 7 VAL HA H 3.980 0.005 1 63 7 7 VAL HB H 1.682 0.005 1 64 7 7 VAL HG1 H 0.813 0.005 2 65 7 7 VAL HG2 H 0.813 0.005 2 66 7 7 VAL C C 176.5 0.1 1 67 7 7 VAL CA C 64.4 0.1 1 68 7 7 VAL CB C 32.3 0.1 1 69 7 7 VAL CG1 C 19.6 0.1 2 70 7 7 VAL CG2 C 20.2 0.1 2 71 7 7 VAL N N 129.4 0.01 1 72 8 8 ARG H H 7.724 0.005 1 73 8 8 ARG HA H 4.558 0.005 1 74 8 8 ARG HB2 H 1.829 0.005 2 75 8 8 ARG HB3 H 1.829 0.005 2 76 8 8 ARG HG2 H 1.584 0.005 2 77 8 8 ARG HG3 H 1.584 0.005 2 78 8 8 ARG HD2 H 3.230 0.005 2 79 8 8 ARG HD3 H 3.230 0.005 2 80 8 8 ARG C C 174.8 0.1 1 81 8 8 ARG CA C 56.3 0.1 1 82 8 8 ARG CB C 32.5 0.1 1 83 8 8 ARG CG C 26.4 0.1 1 84 8 8 ARG CD C 43.3 0.1 1 85 8 8 ARG N N 120.5 0.01 1 86 9 9 GLY H H 8.727 0.005 1 87 9 9 GLY HA2 H 3.890 0.005 2 88 9 9 GLY HA3 H 4.200 0.005 2 89 9 9 GLY C C 173.3 0.1 1 90 9 9 GLY CA C 43.8 0.1 1 91 9 9 GLY N N 112.8 0.01 1 92 10 10 LEU H H 7.851 0.005 1 93 10 10 LEU HA H 4.460 0.005 1 94 10 10 LEU HB2 H 1.610 0.005 2 95 10 10 LEU HB3 H 1.610 0.005 2 96 10 10 LEU HG H 1.370 0.005 1 97 10 10 LEU HD1 H 1.020 0.005 2 98 10 10 LEU HD2 H 0.239 0.005 2 99 10 10 LEU C C 177.0 0.005 1 100 10 10 LEU CA C 55.1 0.1 1 101 10 10 LEU CB C 43.5 0.1 1 102 10 10 LEU CG C 25.9 0.1 1 103 10 10 LEU CD1 C 25.4 0.1 2 104 10 10 LEU CD2 C 25.4 0.1 2 105 10 10 LEU N N 115.4 0.01 1 106 11 11 GLU H H 8.507 0.005 1 107 11 11 GLU HA H 4.726 0.005 1 108 11 11 GLU HB2 H 1.822 0.005 2 109 11 11 GLU HB3 H 1.822 0.005 2 110 11 11 GLU HG2 H 2.371 0.005 2 111 11 11 GLU HG3 H 2.371 0.005 2 112 11 11 GLU C C 175.1 0.1 1 113 11 11 GLU CA C 54.2 0.1 1 114 11 11 GLU CB C 32.7 0.1 1 115 11 11 GLU CG C 35.1 0.1 1 116 11 11 GLU N N 120.4 0.01 1 117 12 12 ASN H H 8.770 0.005 1 118 12 12 ASN HA H 5.113 0.005 1 119 12 12 ASN HB2 H 2.860 0.005 2 120 12 12 ASN HB3 H 3.050 0.005 2 121 12 12 ASN C C 176.1 0.1 1 122 12 12 ASN CA C 53.8 0.1 1 123 12 12 ASN CB C 38.7 0.1 1 124 12 12 ASN N N 118.6 0.01 1 125 13 13 VAL H H 8.583 0.005 1 126 13 13 VAL HA H 4.253 0.005 1 127 13 13 VAL HB H 1.690 0.005 1 128 13 13 VAL HG1 H 0.419 0.005 2 129 13 13 VAL HG2 H 0.703 0.005 2 130 13 13 VAL C C 174.2 0.1 1 131 13 13 VAL CA C 62.2 0.1 1 132 13 13 VAL CB C 36.2 0.1 1 133 13 13 VAL CG1 C 21.7 0.1 2 134 13 13 VAL CG2 C 21.7 0.1 2 135 13 13 VAL N N 120.3 0.01 1 136 14 14 GLU H H 8.545 0.005 1 137 14 14 GLU HA H 5.250 0.005 1 138 14 14 GLU HB2 H 2.005 0.005 2 139 14 14 GLU HB3 H 2.005 0.005 2 140 14 14 GLU HG2 H 2.195 0.005 2 141 14 14 GLU HG3 H 2.195 0.005 2 142 14 14 GLU C C 174.7 0.1 1 143 14 14 GLU CA C 54.9 0.1 1 144 14 14 GLU CB C 30.7 0.1 1 145 14 14 GLU CG C 36.1 0.1 1 146 14 14 GLU N N 128.1 0.01 1 147 15 15 ALA H H 9.050 0.005 1 148 15 15 ALA HA H 4.760 0.005 1 149 15 15 ALA HB H 1.156 0.005 1 150 15 15 ALA C C 175.1 0.1 1 151 15 15 ALA CA C 49.7 0.1 1 152 15 15 ALA CB C 23.5 0.1 1 153 15 15 ALA N N 128.8 0.01 1 154 16 16 LEU H H 8.530 0.005 1 155 16 16 LEU HA H 4.710 0.005 1 156 16 16 LEU HB2 H 1.499 0.005 2 157 16 16 LEU HB3 H 1.499 0.005 2 158 16 16 LEU HD1 H 0.740 0.005 2 159 16 16 LEU HD2 H 0.238 0.005 2 160 16 16 LEU C C 176.6 0.1 1 161 16 16 LEU CA C 53.3 0.1 1 162 16 16 LEU CB C 44.0 0.1 1 163 16 16 LEU CG C 30.6 0.1 1 164 16 16 LEU CD1 C 26.5 0.1 2 165 16 16 LEU CD2 C 26.5 0.1 2 166 16 16 LEU N N 121.3 0.01 1 167 17 17 GLU H H 8.040 0.005 1 168 17 17 GLU HA H 4.260 0.005 1 169 17 17 GLU HB2 H 1.489 0.005 2 170 17 17 GLU HB3 H 1.489 0.005 2 171 17 17 GLU HG2 H 2.281 0.005 2 172 17 17 GLU HG3 H 2.281 0.005 2 173 17 17 GLU C C 176.7 0.1 1 174 17 17 GLU CA C 57.9 0.1 1 175 17 17 GLU CB C 29.8 0.1 1 176 17 17 GLU CG C 35.3 0.1 1 177 17 17 GLU N N 121.3 0.01 1 178 18 18 GLY H H 9.925 0.005 1 179 18 18 GLY HA2 H 4.370 0.005 2 180 18 18 GLY HA3 H 3.670 0.005 2 181 18 18 GLY C C 174.9 0.1 1 182 18 18 GLY CA C 44.9 0.1 1 183 18 18 GLY N N 116.5 0.01 1 184 19 19 GLY H H 8.669 0.005 1 185 19 19 GLY HA2 H 4.470 0.005 2 186 19 19 GLY HA3 H 3.830 0.005 2 187 19 19 GLY C C 171.0 0.1 1 188 19 19 GLY CA C 43.6 0.1 1 189 19 19 GLY N N 116.5 0.01 1 190 20 20 GLU H H 7.760 0.005 1 191 20 20 GLU HA H 5.336 0.005 1 192 20 20 GLU HB2 H 1.916 0.005 2 193 20 20 GLU HB3 H 1.916 0.005 2 194 20 20 GLU HG2 H 2.182 0.005 2 195 20 20 GLU HG3 H 2.182 0.005 2 196 20 20 GLU C C 175.6 0.1 1 197 20 20 GLU CA C 53.5 0.1 1 198 20 20 GLU CB C 33.6 0.1 1 199 20 20 GLU CG C 35.5 0.1 1 200 20 20 GLU N N 113.7 0.01 1 201 21 21 ALA H H 8.846 0.005 1 202 21 21 ALA HA H 4.491 0.005 1 203 21 21 ALA HB H 1.173 0.005 1 204 21 21 ALA C C 173.4 0.1 1 205 21 21 ALA CA C 51.1 0.1 1 206 21 21 ALA CB C 25.0 0.1 1 207 21 21 ALA N N 120.4 0.01 1 208 22 22 LEU H H 7.974 0.005 1 209 22 22 LEU HA H 5.236 0.005 1 210 22 22 LEU HB2 H 1.514 0.005 2 211 22 22 LEU HB3 H 1.514 0.005 2 212 22 22 LEU HG H 1.314 0.005 1 213 22 22 LEU HD1 H 0.755 0.005 2 214 22 22 LEU HD2 H 0.410 0.005 2 215 22 22 LEU C C 175.0 0.1 1 216 22 22 LEU CA C 53.8 0.1 1 217 22 22 LEU CB C 45.0 0.1 1 218 22 22 LEU CD1 C 24.6 0.1 2 219 22 22 LEU CD2 C 27.5 0.1 2 220 22 22 LEU N N 123.8 0.01 1 221 23 23 PHE H H 9.272 0.005 1 222 23 23 PHE HA H 5.430 0.005 1 223 23 23 PHE HB2 H 2.881 0.005 2 224 23 23 PHE HB3 H 2.881 0.005 2 225 23 23 PHE C C 173.2 0.1 1 226 23 23 PHE CA C 57.4 0.1 1 227 23 23 PHE CB C 42.6 0.1 1 228 23 23 PHE N N 124.7 0.01 1 229 24 24 GLU H H 8.612 0.005 1 230 24 24 GLU HA H 5.780 0.005 1 231 24 24 GLU HB2 H 1.920 0.005 2 232 24 24 GLU HB3 H 1.920 0.005 2 233 24 24 GLU HG2 H 2.200 0.005 2 234 24 24 GLU HG3 H 2.200 0.005 2 235 24 24 GLU C C 175.4 0.1 1 236 24 24 GLU CA C 54.8 0.1 1 237 24 24 GLU CB C 34.3 0.1 1 238 24 24 GLU CG C 36.8 0.1 1 239 24 24 GLU N N 121.5 0.01 1 240 25 25 CYS H H 9.201 0.005 1 241 25 25 CYS HA H 5.035 0.005 1 242 25 25 CYS HB2 H 2.336 0.005 2 243 25 25 CYS HB3 H 2.336 0.005 2 244 25 25 CYS C C 172.4 0.1 1 245 25 25 CYS CA C 55.7 0.1 1 246 25 25 CYS CB C 30.9 0.1 1 247 25 25 CYS N N 119.8 0.01 1 248 26 26 GLN H H 8.705 0.005 1 249 26 26 GLN HA H 5.418 0.005 1 250 26 26 GLN HB2 H 1.927 0.005 2 251 26 26 GLN HB3 H 1.927 0.005 2 252 26 26 GLN HG2 H 2.319 0.005 2 253 26 26 GLN HG3 H 2.319 0.005 2 254 26 26 GLN C C 174.7 0.1 1 255 26 26 GLN CA C 54.0 0.1 1 256 26 26 GLN CB C 32.3 0.1 1 257 26 26 GLN CG C 32.8 0.1 1 258 26 26 GLN N N 121.8 0.01 1 259 27 27 LEU H H 9.326 0.005 1 260 27 27 LEU HA H 5.200 0.005 1 261 27 27 LEU HB2 H 2.047 0.005 2 262 27 27 LEU HB3 H 2.047 0.005 2 263 27 27 LEU HG H 1.647 0.005 1 264 27 27 LEU HD1 H 0.950 0.005 2 265 27 27 LEU HD2 H 0.750 0.005 2 266 27 27 LEU C C 176.3 0.01 1 267 27 27 LEU CA C 53.1 0.1 1 268 27 27 LEU CB C 43.9 0.1 1 269 27 27 LEU CG C 27.4 0.1 1 270 27 27 LEU CD1 C 25.4 0.1 2 271 27 27 LEU CD2 C 22.4 0.1 2 272 27 27 LEU N N 127.8 0.01 1 273 28 28 SER H H 8.834 0.005 1 274 28 28 SER HA H 4.276 0.005 1 275 28 28 SER HB2 H 3.863 0.005 2 276 28 28 SER HB3 H 3.863 0.005 2 277 28 28 SER C C 176.3 0.1 1 278 28 28 SER CA C 60.1 0.1 1 279 28 28 SER CB C 63.5 0.1 1 280 28 28 SER N N 113.1 0.01 1 281 29 29 GLN H H 8.671 0.005 1 282 29 29 GLN HA H 5.403 0.005 1 283 29 29 GLN HB2 H 1.920 0.005 2 284 29 29 GLN HB3 H 1.920 0.005 2 285 29 29 GLN HG2 H 2.310 0.005 2 286 29 29 GLN HG3 H 2.310 0.005 2 287 29 29 GLN C C 172.8 0.1 1 288 29 29 GLN CA C 52.3 0.1 1 289 29 29 GLN CB C 29.1 0.1 1 290 29 29 GLN N N 121.4 0.01 1 291 30 30 PRO HA H 3.870 0.005 1 292 30 30 PRO HB2 H 2.220 0.005 2 293 30 30 PRO HB3 H 2.220 0.005 2 294 30 30 PRO HG2 H 1.632 0.005 2 295 30 30 PRO HG3 H 1.632 0.005 2 296 30 30 PRO HD2 H 3.829 0.005 2 297 30 30 PRO HD3 H 3.829 0.005 2 298 30 30 PRO CA C 63.6 0.1 1 299 30 30 PRO CB C 32.4 0.1 1 300 30 30 PRO CG C 27.3 0.1 1 301 30 30 PRO CD C 50.5 0.1 1 302 31 31 GLU H H 7.745 0.005 1 303 31 31 GLU HA H 4.456 0.005 1 304 31 31 GLU HB2 H 1.682 0.005 2 305 31 31 GLU HB3 H 1.682 0.005 2 306 31 31 GLU HG2 H 2.226 0.005 2 307 31 31 GLU HG3 H 2.226 0.005 2 308 31 31 GLU C C 174.0 0.005 1 309 31 31 GLU CA C 55.6 0.1 1 310 31 31 GLU CB C 32.4 0.1 1 311 31 31 GLU CG C 37.1 0.1 1 312 31 31 GLU N N 121.5 0.01 1 313 32 32 VAL H H 8.135 0.005 1 314 32 32 VAL HA H 4.092 0.005 1 315 32 32 VAL HB H 2.317 0.005 1 316 32 32 VAL HG1 H 0.973 0.005 2 317 32 32 VAL HG2 H 0.973 0.005 2 318 32 32 VAL C C 175.7 0.1 1 319 32 32 VAL CA C 60.1 0.1 1 320 32 32 VAL CB C 32.4 0.1 1 321 32 32 VAL CG1 C 21.4 0.1 2 322 32 32 VAL CG2 C 17.0 0.1 2 323 32 32 VAL N N 114.4 0.01 1 324 33 33 ALA H H 8.727 0.005 1 325 33 33 ALA HA H 4.850 0.005 1 326 33 33 ALA HB H 1.440 0.005 1 327 33 33 ALA C C 177.8 0.1 1 328 33 33 ALA CA C 53.7 0.1 1 329 33 33 ALA CB C 22.3 0.1 1 330 33 33 ALA N N 125.7 0.01 1 331 34 34 ALA H H 8.244 0.005 1 332 34 34 ALA HA H 4.260 0.005 1 333 34 34 ALA HB H 1.248 0.005 1 334 34 34 ALA C C 176.5 0.1 1 335 34 34 ALA CA C 51.9 0.1 1 336 34 34 ALA CB C 19.3 0.1 1 337 34 34 ALA N N 123.1 0.01 1 338 35 35 HIS HA H 4.560 0.005 1 339 35 35 HIS HB2 H 2.310 0.005 2 340 35 35 HIS HB3 H 2.310 0.005 2 341 35 35 HIS CA C 55.7 0.1 1 342 35 35 HIS CB C 32.0 0.1 1 343 36 36 THR H H 8.244 0.005 1 344 36 36 THR HA H 4.221 0.005 1 345 36 36 THR HB H 3.667 0.005 1 346 36 36 THR HG2 H 1.027 0.005 1 347 36 36 THR C C 170.5 0.1 1 348 36 36 THR CA C 62.0 0.1 1 349 36 36 THR CB C 72.6 0.1 1 350 36 36 THR CG2 C 20.3 0.1 1 351 36 36 THR N N 117.7 0.01 1 352 37 37 TRP H H 8.729 0.005 1 353 37 37 TRP HA H 5.465 0.005 1 354 37 37 TRP HB2 H 2.910 0.005 2 355 37 37 TRP HB3 H 2.910 0.005 2 356 37 37 TRP C C 176.0 0.005 1 357 37 37 TRP CA C 55.7 0.1 1 358 37 37 TRP CB C 31.5 0.1 1 359 37 37 TRP N N 124.9 0.01 1 360 38 38 LEU H H 9.631 0.005 1 361 38 38 LEU HA H 4.420 0.005 1 362 38 38 LEU HB2 H 1.574 0.005 2 363 38 38 LEU HB3 H 1.574 0.005 2 364 38 38 LEU HG H 1.221 0.005 1 365 38 38 LEU HD1 H 0.650 0.005 2 366 38 38 LEU HD2 H 0.496 0.005 2 367 38 38 LEU C C 176.0 0.1 1 368 38 38 LEU CA C 54.0 0.1 1 369 38 38 LEU CB C 45.8 0.1 1 370 38 38 LEU N N 120.9 0.01 1 371 39 39 LEU H H 8.465 0.005 1 372 39 39 LEU HA H 4.960 0.005 1 373 39 39 LEU HB2 H 1.780 0.005 2 374 39 39 LEU HB3 H 1.780 0.005 2 375 39 39 LEU HG H 1.518 0.005 1 376 39 39 LEU HD1 H 0.805 0.005 2 377 39 39 LEU HD2 H 0.810 0.005 2 378 39 39 LEU C C 178.0 0.01 1 379 39 39 LEU CA C 53.4 0.1 1 380 39 39 LEU CB C 39.6 0.1 1 381 39 39 LEU CD1 C 25.0 0.1 2 382 39 39 LEU CD2 C 25.0 0.1 2 383 39 39 LEU N N 120.2 0.01 1 384 40 40 ASP H H 9.825 0.005 1 385 40 40 ASP HA H 4.190 0.005 1 386 40 40 ASP HB2 H 2.881 0.005 2 387 40 40 ASP HB3 H 2.881 0.005 2 388 40 40 ASP C C 175.2 0.1 1 389 40 40 ASP CA C 57.1 0.1 1 390 40 40 ASP CB C 39.4 0.1 1 391 40 40 ASP N N 126.4 0.01 1 392 41 41 ASP H H 7.359 0.005 1 393 41 41 ASP HA H 4.480 0.005 1 394 41 41 ASP HB2 H 2.690 0.005 2 395 41 41 ASP HB3 H 2.690 0.005 2 396 41 41 ASP N N 125.7 0.01 1 397 42 42 GLU H H 8.107 0.005 1 398 42 42 GLU HA H 4.939 0.005 1 399 42 42 GLU HB2 H 2.015 0.005 2 400 42 42 GLU HB3 H 2.015 0.005 2 401 42 42 GLU HG2 H 2.310 0.005 2 402 42 42 GLU HG3 H 2.310 0.005 2 403 42 42 GLU C C 173.9 0.1 1 404 42 42 GLU CA C 52.9 0.1 1 405 42 42 GLU CB C 31.3 0.1 1 406 42 42 GLU N N 122.7 0.01 1 407 43 43 PRO HA H 5.000 0.005 1 408 43 43 PRO HB2 H 1.850 0.005 2 409 43 43 PRO HB3 H 1.850 0.005 2 410 43 43 PRO HG2 H 2.080 0.005 2 411 43 43 PRO HG3 H 2.080 0.005 2 412 43 43 PRO HD2 H 3.790 0.005 2 413 43 43 PRO HD3 H 3.790 0.005 2 414 43 43 PRO CA C 62.7 0.1 1 415 43 43 PRO CB C 32.0 0.1 1 416 43 43 PRO CG C 27.2 0.1 1 417 43 43 PRO CD C 51.3 0.1 1 418 44 44 VAL H H 8.416 0.005 1 419 44 44 VAL HA H 4.161 0.005 1 420 44 44 VAL HB H 1.894 0.005 1 421 44 44 VAL HG1 H 0.630 0.005 2 422 44 44 VAL HG2 H 0.830 0.005 2 423 44 44 VAL C C 173.7 0.1 1 424 44 44 VAL CA C 61.3 0.1 1 425 44 44 VAL CB C 33.6 0.1 1 426 44 44 VAL CG1 C 20.1 0.1 2 427 44 44 VAL CG2 C 22.0 0.1 2 428 44 44 VAL N N 122.8 0.01 1 429 45 45 ARG H H 8.141 0.005 1 430 45 45 ARG HA H 4.884 0.005 1 431 45 45 ARG HB2 H 1.800 0.005 2 432 45 45 ARG HB3 H 1.800 0.005 2 433 45 45 ARG HG2 H 1.414 0.005 2 434 45 45 ARG HG3 H 1.414 0.005 2 435 45 45 ARG HD2 H 3.225 0.005 2 436 45 45 ARG HD3 H 3.225 0.005 2 437 45 45 ARG C C 174.2 0.1 1 438 45 45 ARG CA C 54.0 0.1 1 439 45 45 ARG CB C 31.5 0.1 1 440 45 45 ARG CG C 29.4 0.1 1 441 45 45 ARG CD C 42.5 0.1 1 442 45 45 ARG N N 124.8 0.01 1 443 46 46 THR H H 8.621 0.005 1 444 46 46 THR HA H 4.230 0.005 1 445 46 46 THR HB H 4.177 0.005 1 446 46 46 THR HG2 H 1.393 0.005 1 447 46 46 THR C C 174.4 0.1 1 448 46 46 THR CA C 64.2 0.1 1 449 46 46 THR CB C 69.2 0.1 1 450 46 46 THR CG2 C 21.9 0.1 1 451 46 46 THR N N 118.4 0.01 1 452 47 47 SER H H 9.39 0.005 1 453 47 47 SER HA H 4.753 0.005 1 454 47 47 SER HB2 H 4.300 0.005 2 455 47 47 SER HB3 H 4.300 0.005 2 456 47 47 SER C C 174.8 0.1 1 457 47 47 SER CA C 58.3 0.1 1 458 47 47 SER CB C 64.6 0.1 1 459 47 47 SER N N 121.8 0.01 1 460 48 48 GLU H H 9.136 0.005 1 461 48 48 GLU HA H 4.090 0.005 1 462 48 48 GLU HB2 H 1.976 0.005 2 463 48 48 GLU HB3 H 1.976 0.005 2 464 48 48 GLU HG2 H 2.270 0.005 2 465 48 48 GLU HG3 H 2.270 0.005 2 466 48 48 GLU C C 176.8 0.1 1 467 48 48 GLU CA C 59.7 0.1 1 468 48 48 GLU CB C 29.1 0.1 1 469 48 48 GLU N N 119.9 0.01 1 470 49 49 ASN H H 8.223 0.005 1 471 49 49 ASN HA H 4.890 0.005 1 472 49 49 ASN HB2 H 2.567 0.005 2 473 49 49 ASN HB3 H 3.280 0.005 2 474 49 49 ASN C C 173.8 0.1 1 475 49 49 ASN CA C 52.7 0.1 1 476 49 49 ASN CB C 39.6 0.1 1 477 49 49 ASN N N 113.0 0.01 1 478 50 50 ALA H H 7.446 0.005 1 479 50 50 ALA HA H 5.385 0.005 1 480 50 50 ALA HB H 1.120 0.005 1 481 50 50 ALA C C 175.0 0.1 1 482 50 50 ALA CA C 52.0 0.1 1 483 50 50 ALA CB C 21.7 0.1 1 484 50 50 ALA N N 123.5 0.01 1 485 51 51 GLU H H 9.148 0.005 1 486 51 51 GLU HA H 4.630 0.005 1 487 51 51 GLU HB2 H 2.152 0.005 2 488 51 51 GLU HB3 H 2.152 0.005 2 489 51 51 GLU HG2 H 1.904 0.005 2 490 51 51 GLU HG3 H 1.904 0.005 2 491 51 51 GLU C C 174.0 0.1 1 492 51 51 GLU CA C 55.3 0.1 1 493 51 51 GLU CB C 33.1 0.1 1 494 51 51 GLU N N 122.2 0.01 1 495 52 52 VAL H H 7.990 0.005 1 496 52 52 VAL HA H 4.560 0.005 1 497 52 52 VAL HB H 2.067 0.005 1 498 52 52 VAL HG1 H 0.787 0.005 2 499 52 52 VAL HG2 H 0.797 0.005 2 500 52 52 VAL C C 176.0 0.1 1 501 52 52 VAL CA C 61.4 0.1 1 502 52 52 VAL CB C 33.3 0.1 1 503 52 52 VAL CG1 C 21.2 0.1 2 504 52 52 VAL CG2 C 20.0 0.1 2 505 52 52 VAL N N 124.1 0.01 1 506 53 53 VAL H H 8.972 0.005 1 507 53 53 VAL HA H 4.560 0.005 1 508 53 53 VAL HB H 1.783 0.005 1 509 53 53 VAL HG1 H 0.790 0.005 2 510 53 53 VAL HG2 H 0.640 0.005 2 511 53 53 VAL C C 174.7 0.1 1 512 53 53 VAL CA C 60.3 0.1 1 513 53 53 VAL CB C 36.8 0.1 1 514 53 53 VAL N N 123.6 0.01 1 515 54 54 PHE H H 7.507 0.005 1 516 54 54 PHE HA H 5.238 0.005 1 517 54 54 PHE HB2 H 2.338 0.005 2 518 54 54 PHE C C 173.2 0.1 1 519 54 54 PHE CA C 55.9 0.1 1 520 54 54 PHE CB C 40.9 0.1 1 521 54 54 PHE N N 119.0 0.01 1 522 55 55 PHE H H 9.279 0.005 1 523 55 55 PHE HA H 5.008 0.005 1 524 55 55 PHE HB2 H 2.577 0.005 2 525 55 55 PHE HB3 H 2.577 0.005 2 526 55 55 PHE C C 176.6 0.1 1 527 55 55 PHE CA C 56.8 0.1 1 528 55 55 PHE CB C 43.8 0.1 1 529 55 55 PHE N N 117.4 0.01 1 530 56 56 GLU H H 9.731 0.005 1 531 56 56 GLU HA H 3.959 0.005 1 532 56 56 GLU HB2 H 2.07 0.005 2 533 56 56 GLU HB3 H 2.07 0.005 2 534 56 56 GLU HG2 H 2.33 0.005 2 535 56 56 GLU HG3 H 2.33 0.005 2 536 56 56 GLU C C 177.3 0.1 1 537 56 56 GLU CA C 56.0 0.1 1 538 56 56 GLU CB C 27.4 0.1 1 539 56 56 GLU N N 120.3 0.01 1 540 57 57 ASN H H 9.146 0.005 1 541 57 57 ASN HA H 4.296 0.005 1 542 57 57 ASN HB2 H 2.959 0.005 2 543 57 57 ASN HB3 H 2.959 0.005 2 544 57 57 ASN C C 173.3 0.1 1 545 57 57 ASN CA C 54.3 0.1 1 546 57 57 ASN CB C 37.6 0.1 1 547 57 57 ASN N N 111.6 0.01 1 548 58 58 GLY H H 7.356 0.005 1 549 58 58 GLY HA2 H 4.077 0.005 2 550 58 58 GLY HA3 H 4.077 0.005 2 551 58 58 GLY CA C 45.0 0.1 1 552 58 58 GLY N N 103.5 0.01 1 553 59 59 LEU H H 7.341 0.005 1 554 59 59 LEU HA H 4.299 0.005 1 555 59 59 LEU HB2 H 1.850 0.005 2 556 59 59 LEU HB3 H 1.850 0.005 2 557 59 59 LEU HG H 1.430 0.005 1 558 59 59 LEU HD1 H 0.954 0.005 2 559 59 59 LEU HD2 H 0.570 0.005 2 560 59 59 LEU C C 175.6 0.1 1 561 59 59 LEU CA C 56.6 0.1 1 562 59 59 LEU CB C 43.5 0.1 1 563 59 59 LEU CG C 26.8 0.1 1 564 59 59 LEU CD1 C 24.8 0.1 2 565 59 59 LEU CD2 C 26.8 0.1 2 566 59 59 LEU N N 119.8 0.01 1 567 60 60 ARG H H 7.188 0.005 1 568 60 60 ARG HA H 5.211 0.005 1 569 60 60 ARG HB2 H 1.682 0.005 2 570 60 60 ARG HB3 H 1.682 0.005 2 571 60 60 ARG HG2 H 1.378 0.005 2 572 60 60 ARG HG3 H 1.378 0.005 2 573 60 60 ARG HD2 H 2.975 0.005 2 574 60 60 ARG HD3 H 2.975 0.005 2 575 60 60 ARG C C 173.7 0.1 1 576 60 60 ARG CA C 54.8 0.1 1 577 60 60 ARG CB C 33.9 0.1 1 578 60 60 ARG CG C 27.6 0.1 1 579 60 60 ARG CD C 43.7 0.1 1 580 60 60 ARG N N 116.7 0.01 1 581 61 61 HIS H H 8.824 0.005 1 582 61 61 HIS HA H 4.840 0.005 1 583 61 61 HIS HB2 H 3.200 0.005 2 584 61 61 HIS HB3 H 2.370 0.005 2 585 61 61 HIS C C 173.6 0.005 1 586 61 61 HIS CA C 56.8 0.1 1 587 61 61 HIS CB C 35.9 0.1 1 588 61 61 HIS N N 126.5 0.1 1 589 62 62 LEU H H 9.040 0.005 1 590 62 62 LEU HA H 5.630 0.005 1 591 62 62 LEU HB2 H 1.620 0.005 2 592 62 62 LEU HB3 H 1.620 0.005 2 593 62 62 LEU HG H 1.150 0.005 1 594 62 62 LEU HD1 H 0.867 0.005 2 595 62 62 LEU HD2 H 0.640 0.005 2 596 62 62 LEU C C 173.2 0.1 1 597 62 62 LEU CA C 55.0 0.1 1 598 62 62 LEU CB C 47.0 0.1 1 599 62 62 LEU CG C 28.2 0.1 1 600 62 62 LEU CD1 C 26.0 0.1 2 601 62 62 LEU CD2 C 26.0 0.1 2 602 62 62 LEU N N 124.1 0.01 1 603 63 63 LEU H H 8.350 0.005 1 604 63 63 LEU HA H 4.521 0.005 1 605 63 63 LEU HB2 H 1.670 0.005 2 606 63 63 LEU HB3 H 1.670 0.005 2 607 63 63 LEU HG H 1.470 0.005 1 608 63 63 LEU HD1 H 1.630 0.005 2 609 63 63 LEU HD2 H 0.820 0.005 2 610 63 63 LEU C C 173.6 0.1 1 611 63 63 LEU CA C 52.8 0.1 1 612 63 63 LEU CB C 42.7 0.1 1 613 63 63 LEU CG C 27.0 0.1 1 614 63 63 LEU CD1 C 23.3 0.1 2 615 63 63 LEU CD2 C 23.3 0.1 2 616 63 63 LEU N N 124.2 0.01 1 617 64 64 LEU H H 8.765 0.005 1 618 64 64 LEU HA H 5.200 0.005 1 619 64 64 LEU HB2 H 1.718 0.005 2 620 64 64 LEU HB3 H 1.718 0.005 2 621 64 64 LEU HG H 1.290 0.005 1 622 64 64 LEU HD1 H 0.800 0.005 2 623 64 64 LEU HD2 H 0.320 0.005 2 624 64 64 LEU C C 175.4 0.1 1 625 64 64 LEU CA C 53.5 0.1 1 626 64 64 LEU CB C 44.7 0.1 1 627 64 64 LEU CG C 27.4 0.1 1 628 64 64 LEU CD1 C 25.5 0.1 2 629 64 64 LEU CD2 C 23.3 0.1 2 630 64 64 LEU N N 128.1 0.01 1 631 65 65 LEU H H 9.023 0.005 1 632 65 65 LEU HA H 5.110 0.005 1 633 65 65 LEU HB2 H 1.702 0.005 2 634 65 65 LEU HB3 H 1.702 0.005 2 635 65 65 LEU HG H 1.283 0.005 1 636 65 65 LEU HD1 H 0.799 0.005 2 637 65 65 LEU HD2 H 0.359 0.005 2 638 65 65 LEU C C 175.9 0.1 1 639 65 65 LEU CA C 53.1 0.1 1 640 65 65 LEU CB C 45.1 0.1 1 641 65 65 LEU CG C 26.3 0.1 1 642 65 65 LEU CD1 C 22.7 0.1 2 643 65 65 LEU CD2 C 22.7 0.1 2 644 65 65 LEU N N 125.7 0.01 1 645 66 66 LYS H H 8.175 0.005 1 646 66 66 LYS HA H 4.777 0.005 1 647 66 66 LYS HB2 H 1.855 0.005 2 648 66 66 LYS HB3 H 1.855 0.005 2 649 66 66 LYS HG2 H 1.212 0.005 2 650 66 66 LYS HG3 H 1.212 0.005 2 651 66 66 LYS HD2 H 1.542 0.005 2 652 66 66 LYS HD3 H 1.542 0.005 2 653 66 66 LYS HE2 H 3.020 0.005 2 654 66 66 LYS HE3 H 3.020 0.005 2 655 66 66 LYS C C 174.7 0.1 1 656 66 66 LYS CA C 54.7 0.1 1 657 66 66 LYS CB C 36.7 0.1 1 658 66 66 LYS CG C 24.3 0.1 1 659 66 66 LYS CD C 29.1 0.1 1 660 66 66 LYS CE C 42.2 0.1 1 661 66 66 LYS N N 118.0 0.01 1 662 67 67 ASN H H 8.667 0.005 1 663 67 67 ASN HA H 4.006 0.005 1 664 67 67 ASN HB2 H 2.783 0.005 2 665 67 67 ASN HB3 H 2.783 0.005 2 666 67 67 ASN C C 176.2 0.1 1 667 67 67 ASN CA C 53.9 0.1 1 668 67 67 ASN CB C 36.7 0.1 1 669 67 67 ASN N N 115.9 0.01 1 670 68 68 LEU H H 7.794 0.005 1 671 68 68 LEU HA H 4.020 0.005 1 672 68 68 LEU HB2 H 1.458 0.005 2 673 68 68 LEU HB3 H 1.458 0.005 2 674 68 68 LEU HD1 H 1.189 0.005 2 675 68 68 LEU HD2 H 0.806 0.005 2 676 68 68 LEU C C 177.7 0.1 1 677 68 68 LEU CA C 56.4 0.1 1 678 68 68 LEU CB C 43.7 0.1 1 679 68 68 LEU CG C 26.7 0.1 1 680 68 68 LEU CD1 C 22.9 0.1 2 681 68 68 LEU CD2 C 22.9 0.1 2 682 68 68 LEU N N 115.5 0.01 1 683 69 69 ARG H H 9.456 0.005 1 684 69 69 ARG HA H 4.790 0.005 1 685 69 69 ARG HB2 H 1.460 0.005 2 686 69 69 ARG HB3 H 1.460 0.005 2 687 69 69 ARG HG2 H 1.790 0.005 2 688 69 69 ARG HG3 H 1.790 0.005 2 689 69 69 ARG HD2 H 3.080 0.005 2 690 69 69 ARG HD3 H 3.080 0.005 2 691 69 69 ARG C C 175.1 0.1 1 692 69 69 ARG CA C 53.1 0.1 1 693 69 69 ARG CB C 30.5 0.1 1 694 69 69 ARG N N 122.4 0.01 1 695 70 70 PRO HA H 4.173 0.005 1 696 70 70 PRO HB2 H 2.069 0.005 2 697 70 70 PRO HB3 H 2.069 0.005 2 698 70 70 PRO HD2 H 3.577 0.005 2 699 70 70 PRO HD3 H 3.577 0.005 2 700 70 70 PRO C C 178.3 0.1 1 701 70 70 PRO CA C 66.0 0.1 1 702 70 70 PRO CB C 31.6 0.1 1 703 70 70 PRO CG C 28.0 0.1 1 704 70 70 PRO CD C 52.5 0.1 1 705 71 71 GLN H H 8.810 0.005 1 706 71 71 GLN HA H 4.263 0.005 1 707 71 71 GLN HB2 H 2.088 0.005 2 708 71 71 GLN HB3 H 2.088 0.005 2 709 71 71 GLN HG2 H 2.300 0.005 2 710 71 71 GLN HG3 H 2.300 0.005 2 711 71 71 GLN C C 175.4 0.1 1 712 71 71 GLN CA C 57.4 0.1 1 713 71 71 GLN CB C 28.0 0.1 1 714 71 71 GLN CG C 33.0 0.1 1 715 71 71 GLN N N 114.2 0.01 1 716 72 72 ASP H H 8.354 0.005 1 717 72 72 ASP HA H 5.012 0.005 1 718 72 72 ASP HB2 H 2.623 0.005 2 719 72 72 ASP HB3 H 1.922 0.005 2 720 72 72 ASP C C 175.3 0.1 1 721 72 72 ASP CA C 55.5 0.1 1 722 72 72 ASP CB C 41.5 0.1 1 723 72 72 ASP N N 120.5 0.01 1 724 73 73 SER H H 7.385 0.005 1 725 73 73 SER HA H 4.842 0.005 1 726 73 73 SER HB2 H 3.097 0.005 2 727 73 73 SER HB3 H 3.097 0.005 2 728 73 73 SER C C 175.4 0.1 1 729 73 73 SER CA C 60.9 0.1 1 730 73 73 SER CB C 64.0 0.1 1 731 73 73 SER N N 114.5 0.01 1 732 74 74 CYS H H 8.633 0.005 1 733 74 74 CYS HA H 4.984 0.005 1 734 74 74 CYS HB2 H 3.191 0.005 2 735 74 74 CYS HB3 H 3.191 0.005 2 736 74 74 CYS C C 172.0 0.005 1 737 74 74 CYS CA C 57.1 0.1 1 738 74 74 CYS CB C 29.6 0.1 1 739 74 74 CYS N N 119.4 0.01 1 740 75 75 ARG H H 7.987 0.005 1 741 75 75 ARG HA H 4.264 0.005 1 742 75 75 ARG HB2 H 2.381 0.005 2 743 75 75 ARG HB3 H 2.381 0.005 2 744 75 75 ARG HG2 H 1.585 0.005 2 745 75 75 ARG HG3 H 1.585 0.005 2 746 75 75 ARG HD2 H 3.419 0.005 2 747 75 75 ARG HD3 H 3.419 0.005 2 748 75 75 ARG C C 175.7 0.1 1 749 75 75 ARG CA C 56.1 0.1 1 750 75 75 ARG CB C 30.3 0.1 1 751 75 75 ARG CG C 31.4 0.1 1 752 75 75 ARG CD C 43.3 0.1 1 753 75 75 ARG N N 122.7 0.01 1 754 76 76 VAL H H 9.191 0.005 1 755 76 76 VAL HA H 4.650 0.005 1 756 76 76 VAL HB H 2.110 0.005 1 757 76 76 VAL HG1 H 1.070 0.005 2 758 76 76 VAL HG2 H 0.310 0.005 2 759 76 76 VAL C C 175.0 0.1 1 760 76 76 VAL CA C 61.9 0.1 1 761 76 76 VAL CB C 33.6 0.1 1 762 76 76 VAL CG1 C 20.5 0.1 2 763 76 76 VAL CG2 C 20.5 0.1 2 764 76 76 VAL N N 132.6 0.01 1 765 77 77 THR H H 8.962 0.005 1 766 77 77 THR HA H 4.980 0.005 1 767 77 77 THR HB H 3.713 0.005 1 768 77 77 THR HG2 H 1.000 0.005 1 769 77 77 THR C C 171.7 0.1 1 770 77 77 THR CA C 61.6 0.1 1 771 77 77 THR CB C 72.3 0.1 1 772 77 77 THR CG2 C 21.7 0.1 1 773 77 77 THR N N 122.3 0.01 1 774 78 78 PHE H H 8.905 0.005 1 775 78 78 PHE HA H 4.490 0.005 1 776 78 78 PHE HB2 H 2.280 0.005 2 777 78 78 PHE HB3 H 2.280 0.005 2 778 78 78 PHE C C 172.2 0.1 1 779 78 78 PHE CA C 56.8 0.1 1 780 78 78 PHE CB C 40.4 0.1 1 781 78 78 PHE N N 127.4 0.01 1 782 79 79 LEU H H 7.906 0.005 1 783 79 79 LEU HA H 4.814 0.005 1 784 79 79 LEU HB2 H 1.763 0.005 2 785 79 79 LEU HB3 H 1.763 0.005 2 786 79 79 LEU HG H 1.244 0.005 1 787 79 79 LEU HD1 H 0.998 0.005 2 788 79 79 LEU HD2 H 0.640 0.005 2 789 79 79 LEU C C 174.8 0.1 1 790 79 79 LEU CA C 53.0 0.1 1 791 79 79 LEU CB C 46.1 0.1 1 792 79 79 LEU CG C 25.5 0.1 1 793 79 79 LEU CD1 C 25.5 0.1 2 794 79 79 LEU CD2 C 26.7 0.1 2 795 79 79 LEU N N 126.8 0.01 1 796 80 80 ALA H H 7.921 0.005 1 797 80 80 ALA HA H 4.108 0.005 1 798 80 80 ALA HB H 1.000 0.005 1 799 80 80 ALA C C 176.9 0.1 1 800 80 80 ALA CA C 51.6 0.1 1 801 80 80 ALA CB C 19.8 0.1 1 802 80 80 ALA N N 122.5 0.01 1 803 81 81 GLY H H 8.849 0.005 1 804 81 81 GLY HA2 H 3.580 0.005 2 805 81 81 GLY HA3 H 3.580 0.005 2 806 81 81 GLY C C 174.5 0.01 1 807 81 81 GLY CA C 47.3 0.01 1 808 81 81 GLY N N 115.8 0.01 1 809 82 82 ASP H H 8.657 0.005 1 810 82 82 ASP HA H 4.450 0.005 1 811 82 82 ASP HB2 H 2.685 0.005 2 812 82 82 ASP HB3 H 2.685 0.005 2 813 82 82 ASP C C 175.7 0.1 1 814 82 82 ASP CA C 54.2 0.1 1 815 82 82 ASP CB C 40.8 0.1 1 816 82 82 ASP N N 126.4 0.01 1 817 83 83 MET H H 8.087 0.005 1 818 83 83 MET HA H 4.405 0.005 1 819 83 83 MET HB2 H 1.937 0.005 2 820 83 83 MET HB3 H 1.937 0.005 2 821 83 83 MET HG2 H 2.276 0.005 2 822 83 83 MET HG3 H 2.276 0.005 2 823 83 83 MET HE H 0.782 0.005 1 824 83 83 MET C C 174.4 0.1 1 825 83 83 MET CA C 55.7 0.1 1 826 83 83 MET CB C 34.1 0.1 1 827 83 83 MET CG C 33.5 0.1 1 828 83 83 MET CE C 18.7 0.1 1 829 83 83 MET N N 121.9 0.01 1 830 84 84 VAL H H 8.113 0.005 1 831 84 84 VAL HA H 5.01 0.005 1 832 84 84 VAL HB H 1.602 0.005 1 833 84 84 VAL HG1 H 0.805 0.005 2 834 84 84 VAL HG2 H 0.805 0.005 2 835 84 84 VAL C C 174.5 0.1 1 836 84 84 VAL CA C 60.4 0.1 1 837 84 84 VAL CB C 35.3 0.1 1 838 84 84 VAL CG1 C 20.3 0.1 2 839 84 84 VAL CG2 C 20.3 0.1 2 840 84 84 VAL N N 121.7 0.01 1 841 85 85 THR H H 8.728 0.005 1 842 85 85 THR HA H 4.361 0.005 1 843 85 85 THR HB H 4.420 0.005 1 844 85 85 THR HG2 H 1.365 0.005 1 845 85 85 THR C C 170.8 0.1 1 846 85 85 THR CA C 60.6 0.1 1 847 85 85 THR CB C 69.3 0.1 1 848 85 85 THR CG2 C 19.3 0.1 1 849 85 85 THR N N 122.8 0.01 1 850 86 86 SER H H 8.229 0.005 1 851 86 86 SER HA H 5.853 0.005 1 852 86 86 SER HB2 H 3.553 0.005 2 853 86 86 SER HB3 H 3.553 0.005 2 854 86 86 SER C C 172.4 0.1 1 855 86 86 SER CA C 56.9 0.1 1 856 86 86 SER CB C 67.2 0.1 1 857 86 86 SER N N 121.3 0.01 1 858 87 87 ALA H H 9.240 0.005 1 859 87 87 ALA HA H 4.530 0.005 1 860 87 87 ALA HB H 1.414 0.005 1 861 87 87 ALA C C 174.1 0.1 1 862 87 87 ALA CA C 51.7 0.1 1 863 87 87 ALA CB C 22.5 0.1 1 864 87 87 ALA N N 124.8 0.01 1 865 88 88 PHE H H 8.878 0.005 1 866 88 88 PHE HA H 5.170 0.005 1 867 88 88 PHE HB2 H 2.902 0.005 2 868 88 88 PHE HB3 H 2.902 0.005 2 869 88 88 PHE C C 174.7 0.1 1 870 88 88 PHE CA C 58.5 0.1 1 871 88 88 PHE CB C 41.8 0.1 1 872 88 88 PHE N N 116.5 0.01 1 873 89 89 LEU H H 9.306 0.005 1 874 89 89 LEU HA H 5.449 0.005 1 875 89 89 LEU HB2 H 2.250 0.005 2 876 89 89 LEU HB3 H 2.250 0.005 2 877 89 89 LEU HG H 1.417 0.005 1 878 89 89 LEU HD1 H 0.827 0.005 2 879 89 89 LEU HD2 H 0.210 0.005 2 880 89 89 LEU C C 176.1 0.1 1 881 89 89 LEU CA C 53.7 0.1 1 882 89 89 LEU CB C 44.6 0.1 1 883 89 89 LEU CG C 27.7 0.1 1 884 89 89 LEU CD1 C 25.8 0.1 2 885 89 89 LEU CD2 C 25.8 0.1 2 886 89 89 LEU N N 124.7 0.01 1 887 90 90 THR H H 8.993 0.005 1 888 90 90 THR HA H 4.053 0.005 1 889 90 90 THR HB H 4.053 0.005 1 890 90 90 THR HG2 H 1.192 0.005 1 891 90 90 THR C C 172.3 0.1 1 892 90 90 THR CA C 61.9 0.1 1 893 90 90 THR CB C 70.7 0.1 1 894 90 90 THR CG2 C 20.8 0.1 1 895 90 90 THR N N 124.0 0.01 1 896 91 91 VAL H H 8.553 0.005 1 897 91 91 VAL HA H 4.500 0.005 1 898 91 91 VAL HB H 1.956 0.005 1 899 91 91 VAL HG1 H 0.673 0.005 2 900 91 91 VAL HG2 H 0.360 0.005 2 901 91 91 VAL C C 175.3 0.005 1 902 91 91 VAL CA C 60.2 0.1 1 903 91 91 VAL CB C 32.5 0.1 1 904 91 91 VAL CG1 C 19.9 0.1 2 905 91 91 VAL CG2 C 19.9 0.1 2 906 91 91 VAL N N 126.5 0.01 1 907 92 92 ARG H H 8.712 0.005 1 908 92 92 ARG HA H 4.440 0.005 1 909 92 92 ARG HB2 H 1.829 0.005 2 910 92 92 ARG HB3 H 1.829 0.005 2 911 92 92 ARG HG2 H 1.581 0.005 2 912 92 92 ARG HG3 H 1.581 0.005 2 913 92 92 ARG HD2 H 3.135 0.005 2 914 92 92 ARG HD3 H 3.135 0.005 2 915 92 92 ARG C C 175.8 0.1 1 916 92 92 ARG CA C 54.9 0.1 1 917 92 92 ARG CB C 31.9 0.1 1 918 92 92 ARG CG C 26.6 0.1 1 919 92 92 ARG CD C 43.2 0.1 1 920 92 92 ARG N N 127.0 0.01 1 921 93 93 GLY H H 8.665 0.005 1 922 93 93 GLY HA2 H 4.311 0.005 2 923 93 93 GLY HA3 H 3.750 0.005 2 924 93 93 GLY C C 173.6 0.1 1 925 93 93 GLY CA C 44.9 0.1 1 926 93 93 GLY N N 110.4 0.01 1 927 95 95 LEU HA H 3.998 0.005 1 928 95 95 LEU HB2 H 1.426 0.005 2 929 95 95 LEU HB3 H 1.426 0.005 2 930 95 95 LEU HD1 H 0.684 0.005 2 931 95 95 LEU HD2 H 0.684 0.005 2 932 95 95 LEU C C 176.6 0.1 1 933 95 95 LEU CA C 53.5 0.1 1 934 95 95 LEU CB C 44.0 0.1 1 935 95 95 LEU CG C 26.6 0.1 1 936 95 95 LEU CD1 C 23.4 0.1 2 937 95 95 LEU CD2 C 23.4 0.1 2 938 96 96 GLU H H 8.040 0.005 1 939 96 96 GLU HA H 4.263 0.005 1 940 96 96 GLU HB2 H 1.803 0.005 2 941 96 96 GLU HB3 H 1.803 0.005 2 942 96 96 GLU C C 176.7 0.1 1 943 96 96 GLU CA C 57.9 0.1 1 944 96 96 GLU CB C 29.8 0.1 1 945 96 96 GLU CG C 35.8 0.1 1 946 96 96 GLU N N 121.3 0.01 1 947 97 97 HIS H H 8.127 0.005 1 948 97 97 HIS HA H 4.033 0.005 1 949 97 97 HIS HB2 H 3.122 0.005 2 950 97 97 HIS HB3 H 3.122 0.005 2 951 97 97 HIS C C 175.3 0.1 1 952 97 97 HIS CA C 56.7 0.1 1 953 97 97 HIS CB C 31.1 0.1 1 954 97 97 HIS N N 119.9 0.01 1 955 102 102 HIS H H 7.901 0.005 1 956 102 102 HIS HA H 4.346 0.005 1 957 102 102 HIS C C 174.2 0.1 1 958 102 102 HIS CA C 57.5 0.1 1 959 102 102 HIS CB C 31.1 0.1 1 960 102 102 HIS N N 125.8 0.01 1 stop_ save_